[Wien] graphene bilayer 2 missing symmetry

[aeljarrat at el.ub.edu]

Yes :) a small fix and it worked like a spell.

Thank you so much for the (very) quick help!

> Hi,
>
> Your problem seems to be due to a rounding error.
> If you replace 0.66666666 by 0.66666667 (twice) it will work.
>
> F. Tran
>
> On Mon, 14 May 2012, aeljarrat at el.ub.edu wrote:
>
>> Dear WIEN2k Users and Developers,
>>
>> I've been trying to start calculations in a graphene bilayer for a while
>> now. When executing the "x symmetry" command I always find the message
>> "2
>> missing", and then the "case.struct_st" file would be almost empty. In
>> an
>> older message in the board Dr. Blaha pointed out that this means that
>> the
>> program is not able to find an appropriate local rotation matrix. I
>> guess
>> this has to do with a problem in the symmetry of the system as it is
>> designed in my struct file, but I haven't been able to fix the file for
>> good.
>>
>> The struct file can be found together with this mail. In order to
>> generate
>> it a graphene bilayer, without specifical spacegroup (just "Hexagonal")
>> and 4 atomic positions, was prepared using StructGen. Then, the programs
>> "nn" and "sgroup" fixed the struct file to its current form. This
>> programs
>> run without any strange complain.
>>
>> I'm using an updated WIEN2k version, working under Ubuntu 10.04.4 LTS.
>> Also, with this mail a copy of my OPTIONS file can be found (for if the
>> problem has to do with my compilation). It should be enough with these
>> files to reproduce the problem, but if someone is willing to help and
>> needs some more information I'll be glad to share with him.
>>
>> Thanks for reading and in andvance for any help,
>> Sincerely,
>> Alberto Eljarrat Ascunce
>> Departament d'Electrònica,
>> Universitat de Barcelona._______________________________________________
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